Electronic States in Pure and Doped Anatase TiO2: A Theoretical Perspective

Cristiana Di Valentin, Gianfranco Pacchioni, Annabella Selloni

Research output: Chapter in Book/Report/Conference proceedingChapter


We present an overview of theoretical studies on intrinsic reducing defects (oxygen vacancies and titanium interstitials) and dopants in anatase TiO2. Our main focus is on electronic properties, including excited states, the formation of polaronic Ti3+ species, and the character of impurity levels. A brief assessment of theoretical methods is also provided.

Original languageEnglish (US)
Title of host publicationHandbook of Self-Cleaning Surfaces and Materials
Subtitle of host publicationFrom Fundamentals to Applications: Volumes 1 and 2
Number of pages36
ISBN (Electronic)9783527690688
ISBN (Print)9783527351367
StatePublished - Jan 1 2023

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Materials Science
  • General Chemistry
  • General Chemical Engineering


  • Density functional theory
  • Doping
  • Polarons


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